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@tad-mctc

PyTorch Autodiff Implementations by @grimme-lab

Collection of fully differentiable versions of projects from the Grimme group

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  1. dxtb Public

    Forked from grimme-lab/dxtb

    Efficient And Fully Differentiable Extended Tight-Binding

    Python

  2. tad-mctc Public

    PyTorch Automatic Differentiation Utility for "tad" Projects.

    Python 2 1

  3. tad-dftd3 Public

    Forked from dftd3/tad-dftd3

    PyTorch Autodiff DFT-D3 Implementation.

    Python

  4. tad-dftd4 Public

    Forked from dftd4/tad-dftd4

    PyTorch Autodiff DFT-D4 Implementation.

    Python

  5. tad-multicharge Public

    PyTorch Autodiff Multicharge (Classical Charge Models).

    Python 1 1

  6. tad-libcint Public

    PyTorch-based C-Interface for Integrals.

    C 4

Repositories

Showing 10 of 12 repositories
  • tad-dftd3 Public Forked from dftd3/tad-dftd3

    PyTorch Autodiff DFT-D3 Implementation.

    Python 0 Apache-2.0 6 0 0 Updated Apr 8, 2025
  • tad-dftd4 Public Forked from dftd4/tad-dftd4

    PyTorch Autodiff DFT-D4 Implementation.

    Python 0 Apache-2.0 4 0 0 Updated Apr 1, 2025
  • dxtb Public Forked from grimme-lab/dxtb

    Efficient And Fully Differentiable Extended Tight-Binding

    Python 0 Apache-2.0 15 0 0 Updated Mar 31, 2025
  • tad-libcint Public

    PyTorch-based C-Interface for Integrals.

    C 4 Apache-2.0 0 0 0 Updated Mar 31, 2025
  • tad-mctc Public

    PyTorch Automatic Differentiation Utility for "tad" Projects.

    Python 2 Apache-2.0 1 0 1 Updated Mar 31, 2025
  • tad-multicharge Public

    PyTorch Autodiff Multicharge (Classical Charge Models).

    Python 1 Apache-2.0 1 0 1 Updated Mar 31, 2025
  • tad-dftd4-feedstock Public Forked from conda-forge/tad-dftd4-feedstock

    A conda-smithy repository for tad-dftd4.

    0 BSD-3-Clause 3 0 0 Updated Mar 5, 2025
  • tad-mctc-feedstock Public Forked from conda-forge/tad-mctc-feedstock

    A conda-smithy repository for tad-mctc.

    0 BSD-3-Clause 2 0 0 Updated Feb 18, 2025
  • tad-multicharge-feedstock Public Forked from conda-forge/tad-multicharge-feedstock

    A conda-smithy repository for tad-multicharge.

    0 BSD-3-Clause 2 0 0 Updated Dec 10, 2024
  • tad-dftd3-feedstock Public Forked from conda-forge/tad-dftd3-feedstock

    A conda-smithy repository for tad-dftd3.

    0 BSD-3-Clause 3 0 0 Updated Dec 10, 2024
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Python C